N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(pyrrolidine-1-carbonyl)piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide

C31H33FN6O3 — CID 56591360

IUPACN-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(pyrrolidine-1-carbonyl)piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide
SMILESCOc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)CC[C@H]1C(=O)N1CCCC1
InChIInChI=1S/C31H33FN6O3/c1-41-28-6-4-5-25(32)24(28)19-38-18-22(8-10-27(38)31(40)37-15-2-3-16-37)34-30(39)21-7-9-26-23(17-21)29(36-35-26)20-11-13-33-14-12-20/h4-7,9,11-14,17,22,27H,2-3,8,10,15-16,18-19H2,1H3,(H,34,39)(H,35,36)/t22-,27+/m1/s1
InChIKeyKHHMZHKTUNHACU-AMGIVPHBSA-N
MW556.64 g/mol
LogP4.16
Rot. Bonds7

About N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(pyrrolidine-1-carbonyl)piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide

N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(pyrrolidine-1-carbonyl)piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide (PubChem CID 56591360) has the molecular formula C31H33FN6O3 and a molecular weight of 556.64 g/mol. Its IUPAC name is N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(pyrrolidine-1-carbonyl)piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(pyrrolidine-1-carbonyl)piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide
PubChem CID56591360
Molecular FormulaC31H33FN6O3
Molecular Weight556.64 g/mol
Exact Mass556.26
IUPAC NameN-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(pyrrolidine-1-carbonyl)piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide
SMILESCOc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)CC[C@H]1C(=O)N1CCCC1
InChIInChI=1S/C31H33FN6O3/c1-41-28-6-4-5-25(32)24(28)19-38-18-22(8-10-27(38)31(40)37-15-2-3-16-37)34-30(39)21-7-9-26-23(17-21)29(36-35-26)20-11-13-33-14-12-20/h4-7,9,11-14,17,22,27H,2-3,8,10,15-16,18-19H2,1H3,(H,34,39)(H,35,36)/t22-,27+/m1/s1
InChIKeyKHHMZHKTUNHACU-AMGIVPHBSA-N
XLogP4.16
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.64
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(pyrrolidine-1-carbonyl)piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(pyrrolidine-1-carbonyl)piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide?
The IUPAC name of N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(pyrrolidine-1-carbonyl)piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide (CID 56591360) is N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(pyrrolidine-1-carbonyl)piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide.
What is the SMILES notation for N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(pyrrolidine-1-carbonyl)piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide?
The canonical SMILES for N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(pyrrolidine-1-carbonyl)piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide is COc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)CC[C@H]1C(=O)N1CCCC1.
What is the InChIKey of N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(pyrrolidine-1-carbonyl)piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide?
The InChIKey is KHHMZHKTUNHACU-AMGIVPHBSA-N. The full InChI is InChI=1S/C31H33FN6O3/c1-41-28-6-4-5-25(32)24(28)19-38-18-22(8-10-27(38)31(40)37-15-2-3-16-37)34-30(39)21-7-9-26-23(17-21)29(36-35-26)20-11-13-33-14-12-20/h4-7,9,11-14,17,22,27H,2-3,8,10,15-16,18-19H2,1H3,(H,34,39)(H,35,36)/t22-,27+/m1/s1.
What are the key properties of N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(pyrrolidine-1-carbonyl)piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide?
N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(pyrrolidine-1-carbonyl)piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide has a molecular weight of 556.64 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(pyrrolidine-1-carbonyl)piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide is sourced from PubChem (CID 56591360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).